24 |
|
|
25 |
|
#define FF_DUFF 0 |
26 |
|
#define FF_LJ 1 |
27 |
+ |
#define FF_EAM 2 |
28 |
|
|
28 |
– |
|
29 |
|
SimSetup::SimSetup(){ |
30 |
|
stamps = new MakeStamps(); |
31 |
|
globals = new Globals(); |
586 |
|
|
587 |
|
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
588 |
|
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
589 |
+ |
else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; |
590 |
|
else{ |
591 |
|
sprintf( painCave.errMsg, |
592 |
|
"SimSetup Error. Unrecognized force field -> %s\n", |
1033 |
|
the_ff = new LJFF(); |
1034 |
|
break; |
1035 |
|
|
1036 |
+ |
case FF_EAM: |
1037 |
+ |
the_ff = new EAM_FF(); |
1038 |
+ |
break; |
1039 |
+ |
|
1040 |
|
default: |
1041 |
|
sprintf( painCave.errMsg, |
1042 |
|
"SimSetup Error. Unrecognized force field in case statement.\n"); |